N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C18H17ClN8O — CID 8849912

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H17ClN8O/c1-11-14(12(2)27-18(24-11)21-9-23-27)4-6-17(28)25-15-7-13(19)3-5-16(15)26-10-20-8-22-26/h3,5,7-10H,4,6H2,1-2H3,(H,25,28)
InChIKeyUPMDEBZCNRHBEF-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.55
Rot. Bonds5

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 8849912) has the molecular formula C18H17ClN8O and a molecular weight of 396.84 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID8849912
Molecular FormulaC18H17ClN8O
Molecular Weight396.84 g/mol
Exact Mass396.12
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H17ClN8O/c1-11-14(12(2)27-18(24-11)21-9-23-27)4-6-17(28)25-15-7-13(19)3-5-16(15)26-10-20-8-22-26/h3,5,7-10H,4,6H2,1-2H3,(H,25,28)
InChIKeyUPMDEBZCNRHBEF-UHFFFAOYSA-N
XLogP2.55
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-hydroxyphenyl)propanamide
CID 51284456
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9404851
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 17494899
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 3241346
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 60573415
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 31527310
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenoxyphenyl)propanamide
CID 33251166
N-(2-aminoethyl)-2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 120603731

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 8849912) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is UPMDEBZCNRHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O/c1-11-14(12(2)27-18(24-11)21-9-23-27)4-6-17(28)25-15-7-13(19)3-5-16(15)26-10-20-8-22-26/h3,5,7-10H,4,6H2,1-2H3,(H,25,28).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 396.84 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 8849912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).